REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1iiy_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 4.262 4.340 -0.129 0.000 0.249 1 L C 0.000 176.770 176.870 -0.166 0.000 1.165 1 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 1 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 2 G N 3.303 112.019 108.800 -0.138 0.000 2.547 2 G HA2 -0.342 3.717 3.960 -0.013 0.000 0.271 2 G HA3 -0.342 3.780 3.960 -0.090 -0.215 0.271 2 G C -0.509 174.402 174.900 0.018 0.000 1.209 2 G CA 0.398 45.467 45.100 -0.053 0.000 0.959 2 G HN 0.155 8.643 8.290 -0.136 -0.280 0.563 3 K N -1.602 118.830 120.400 0.052 0.000 3.423 3 K HA -0.429 3.955 4.320 -0.109 -0.130 0.306 3 K C 0.948 177.498 176.600 -0.083 0.000 1.331 3 K CA 0.770 57.028 56.287 -0.048 0.000 0.905 3 K CB -1.230 31.238 32.500 -0.054 0.000 1.332 3 K HN 0.138 8.452 8.250 0.107 0.000 0.473 4 F N -2.478 117.469 119.950 -0.004 0.000 2.271 4 F HA -0.360 4.175 4.527 0.014 0.000 0.302 4 F C 0.988 176.809 175.800 0.036 0.000 1.063 4 F CA 2.322 60.332 58.000 0.017 0.000 1.362 4 F CB -1.020 37.993 39.000 0.022 0.000 1.060 4 F HN -0.444 8.075 8.300 0.441 0.045 0.521 5 S N -0.768 114.246 115.700 -1.144 0.000 2.515 5 S HA -0.254 3.764 4.470 -0.754 0.000 0.231 5 S C 1.600 176.035 174.600 -0.275 0.000 0.987 5 S CA 1.956 59.681 58.200 -0.791 0.000 0.936 5 S CB -0.194 62.560 63.200 -0.743 0.000 0.766 5 S HN -0.185 7.321 8.310 -1.256 0.049 0.528 6 Q N 2.098 121.789 119.800 -0.181 0.000 2.230 6 Q HA -0.108 4.192 4.340 -0.067 0.000 0.202 6 Q C 1.249 177.249 176.000 0.000 0.000 0.963 6 Q CA 2.285 58.047 55.803 -0.069 0.000 0.866 6 Q CB 0.660 29.369 28.738 -0.049 0.000 0.931 6 Q HN 0.424 8.402 8.270 -0.205 0.169 0.452 7 T N -7.103 107.473 114.554 0.037 0.000 3.231 7 T HA 0.244 4.667 4.350 0.123 0.000 0.292 7 T C -1.545 173.283 174.700 0.212 0.000 1.001 7 T CA -0.750 61.421 62.100 0.118 0.000 0.920 7 T CB 1.079 70.006 68.868 0.097 0.000 1.140 7 T HN -0.528 7.695 8.240 0.012 0.024 0.525 8 c N -0.947 117.765 118.600 0.187 0.000 2.802 8 c HA 0.878 5.750 4.570 0.304 -0.119 0.307 8 c C -1.415 172.820 174.090 0.241 0.000 1.222 8 c CA -1.104 55.372 56.329 0.244 0.000 1.580 8 c CB 3.250 45.946 42.510 0.309 0.000 2.119 8 c HN -0.727 7.445 8.230 0.084 0.109 0.479 9 Y N -1.080 119.265 120.300 0.074 0.000 2.689 9 Y HA 0.248 4.809 4.550 0.019 0.000 0.333 9 Y C -1.953 173.961 175.900 0.023 0.000 1.190 9 Y CA -1.629 56.485 58.100 0.022 0.000 1.063 9 Y CB 1.667 40.115 38.460 -0.020 0.000 1.294 9 Y HN 0.239 8.400 8.280 -0.198 0.000 0.466 10 N N -2.032 116.719 118.700 0.086 0.000 2.735 10 N HA -0.424 4.357 4.740 0.067 0.000 0.248 10 N C -0.722 174.756 175.510 -0.052 0.000 1.083 10 N CA 0.639 53.680 53.050 -0.016 0.000 0.703 10 N CB -1.423 36.984 38.487 -0.133 0.000 1.005 10 N HN 0.366 8.898 8.380 0.253 0.000 0.550 11 S N -1.167 114.546 115.700 0.022 0.000 2.562 11 S HA 0.080 4.711 4.470 0.043 -0.135 0.281 11 S C -0.654 173.979 174.600 0.054 0.000 1.333 11 S CA 0.995 59.237 58.200 0.071 0.000 1.052 11 S CB 0.920 64.237 63.200 0.195 0.000 0.884 11 S HN -0.279 8.048 8.310 0.057 0.017 0.506 12 A N 5.190 128.035 122.820 0.043 0.000 2.539 12 A HA 0.450 4.794 4.320 0.041 0.000 0.296 12 A C -2.571 175.034 177.584 0.036 0.000 1.073 12 A CA -0.624 51.433 52.037 0.034 0.000 0.700 12 A CB 2.999 22.007 19.000 0.013 0.000 1.296 12 A HN 0.685 8.857 8.150 0.038 0.000 0.405 13 I N -0.507 120.085 120.570 0.037 0.000 2.533 13 I HA 0.604 4.973 4.170 0.036 -0.178 0.290 13 I C -1.240 174.897 176.117 0.033 0.000 1.056 13 I CA -0.683 60.641 61.300 0.040 0.000 1.057 13 I CB 4.021 42.053 38.000 0.054 0.000 1.240 13 I HN 0.108 8.339 8.210 0.035 0.000 0.423 14 Q N 7.575 127.393 119.800 0.030 0.000 2.294 14 Q HA 0.320 4.671 4.340 0.018 0.000 0.264 14 Q C -0.316 175.698 176.000 0.022 0.000 0.992 14 Q CA -0.857 54.958 55.803 0.020 0.000 0.747 14 Q CB 3.119 31.863 28.738 0.010 0.000 1.262 14 Q HN 0.119 8.409 8.270 0.033 0.000 0.452 15 G N 7.692 116.505 108.800 0.021 0.000 2.557 15 G HA2 -0.474 3.485 3.960 -0.002 0.000 0.292 15 G HA3 -0.474 3.481 3.960 -0.008 0.000 0.292 15 G C -0.920 174.012 174.900 0.054 0.000 1.162 15 G CA 1.204 46.310 45.100 0.010 0.000 0.964 15 G HN 0.216 8.518 8.290 0.021 0.000 0.541 16 S N 3.527 119.252 115.700 0.042 0.000 2.559 16 S HA 0.149 4.793 4.470 0.290 0.000 0.226 16 S C -0.706 173.962 174.600 0.114 0.000 1.000 16 S CA -0.141 58.143 58.200 0.140 0.000 0.948 16 S CB 1.236 64.463 63.200 0.047 0.000 0.870 16 S HN 0.133 8.445 8.310 0.004 0.000 0.497 17 V N 3.841 123.792 119.914 0.062 0.000 2.406 17 V HA 0.090 4.237 4.120 0.047 0.000 0.272 17 V C -1.488 174.627 176.094 0.035 0.000 1.043 17 V CA 0.473 62.798 62.300 0.042 0.000 0.915 17 V CB 0.817 32.652 31.823 0.020 0.000 0.988 17 V HN -0.541 7.620 8.190 0.045 0.056 0.466 18 L N 9.635 130.872 121.223 0.023 0.000 2.276 18 L HA 0.549 4.897 4.340 0.014 0.000 0.286 18 L C -1.506 175.352 176.870 -0.021 0.000 1.061 18 L CA -1.027 53.811 54.840 -0.002 0.000 0.807 18 L CB 2.262 44.297 42.059 -0.039 0.000 1.177 18 L HN -0.060 8.185 8.230 0.026 0.000 0.429 19 T N 9.814 124.360 114.554 -0.014 0.000 2.848 19 T HA 0.735 5.239 4.350 -0.028 -0.171 0.285 19 T C -1.452 173.234 174.700 -0.023 0.000 0.995 19 T CA -0.802 61.285 62.100 -0.021 0.000 0.970 19 T CB 2.149 71.009 68.868 -0.013 0.000 0.976 19 T HN 0.604 8.844 8.240 0.001 0.000 0.441 20 S N 4.736 120.415 115.700 -0.035 0.000 2.565 20 S HA 0.389 4.819 4.470 -0.066 0.000 0.269 20 S C -2.059 172.492 174.600 -0.081 0.000 1.153 20 S CA -0.614 57.561 58.200 -0.041 0.000 0.835 20 S CB 2.150 65.384 63.200 0.057 0.000 1.122 20 S HN 0.144 8.432 8.310 -0.038 0.000 0.462 21 T N 6.448 120.875 114.554 -0.212 0.000 2.744 21 T HA 0.381 4.823 4.350 -0.089 -0.146 0.291 21 T C -1.128 173.530 174.700 -0.070 0.000 0.957 21 T CA 0.712 62.677 62.100 -0.226 0.000 1.002 21 T CB 0.821 69.354 68.868 -0.559 0.000 0.919 21 T HN -0.303 7.747 8.240 -0.315 0.000 0.468 22 c N 6.060 124.736 118.600 0.127 0.000 2.614 22 c HA 0.633 5.500 4.570 0.275 -0.131 0.320 22 c C -1.038 173.245 174.090 0.321 0.000 1.200 22 c CA -1.648 54.824 56.329 0.237 0.000 1.700 22 c CB 3.659 46.268 42.510 0.165 0.000 2.275 22 c HN 1.182 9.477 8.230 0.109 0.000 0.492 23 E N 1.245 121.600 120.200 0.258 0.000 2.331 23 E HA 0.477 4.824 4.350 -0.243 -0.143 0.272 23 E C -0.334 176.240 176.600 -0.043 0.000 1.036 23 E CA -0.819 55.556 56.400 -0.042 0.000 0.864 23 E CB 1.215 30.833 29.700 -0.136 0.000 1.035 23 E HN -0.097 8.423 8.360 0.268 0.000 0.408 24 R N 4.076 124.512 120.500 -0.107 0.000 2.531 24 R HA 0.093 4.423 4.340 -0.017 0.000 0.273 24 R C 1.714 177.978 176.300 -0.060 0.000 1.070 24 R CA 0.225 56.293 56.100 -0.054 0.000 1.112 24 R CB 1.067 31.335 30.300 -0.053 0.000 1.049 24 R HN 0.465 8.611 8.270 -0.207 0.000 0.508 25 T N 4.278 118.813 114.554 -0.032 0.000 2.746 25 T HA -0.225 4.108 4.350 -0.028 0.000 0.267 25 T C 1.003 175.680 174.700 -0.038 0.000 1.039 25 T CA 3.768 65.851 62.100 -0.028 0.000 1.142 25 T CB -0.040 68.819 68.868 -0.015 0.000 0.866 25 T HN 0.246 8.655 8.240 -0.019 -0.180 0.444 26 N N -0.476 118.201 118.700 -0.038 0.000 2.375 26 N HA 0.073 4.793 4.740 -0.033 0.000 0.220 26 N C -0.515 174.961 175.510 -0.057 0.000 1.170 26 N CA -0.389 52.638 53.050 -0.038 0.000 0.833 26 N CB -0.009 38.463 38.487 -0.025 0.000 1.069 26 N HN -0.020 8.337 8.380 -0.033 0.003 0.479 27 G N -0.169 108.579 108.800 -0.087 0.000 2.785 27 G HA2 -0.212 3.639 3.960 -0.181 0.000 0.685 27 G HA3 -0.212 3.688 3.960 -0.099 0.000 0.685 27 G C -1.423 173.386 174.900 -0.150 0.000 1.480 27 G CA 0.079 45.099 45.100 -0.132 0.000 0.915 27 G HN -0.392 7.655 8.290 -0.086 0.190 0.576 28 G N -1.229 107.427 108.800 -0.239 0.000 2.619 28 G HA2 -0.248 3.659 3.960 -0.088 0.000 0.686 28 G HA3 -0.248 3.665 3.960 -0.079 0.000 0.686 28 G C -2.396 172.318 174.900 -0.309 0.000 1.256 28 G CA -0.597 44.402 45.100 -0.168 0.000 0.826 28 G HN -0.293 7.794 8.290 -0.339 0.000 0.619 29 Y N -0.582 119.756 120.300 0.064 0.000 2.468 29 Y HA 0.543 5.279 4.550 0.088 -0.134 0.342 29 Y C -0.785 175.145 175.900 0.050 0.000 1.021 29 Y CA -0.957 57.192 58.100 0.080 0.000 1.079 29 Y CB 3.136 41.672 38.460 0.127 0.000 1.226 29 Y HN 0.050 8.436 8.280 0.176 0.000 0.460 30 N N 1.690 120.519 118.700 0.215 0.000 2.240 30 N HA 0.302 5.101 4.740 0.099 0.000 0.302 30 N C -1.943 173.620 175.510 0.088 0.000 1.106 30 N CA -1.514 51.605 53.050 0.114 0.000 0.778 30 N CB 3.920 42.450 38.487 0.072 0.000 1.431 30 N HN 0.984 9.409 8.380 0.262 0.112 0.479 31 T N 5.689 120.272 114.554 0.049 0.000 2.807 31 T HA 0.546 5.054 4.350 0.001 -0.157 0.279 31 T C -1.449 173.256 174.700 0.009 0.000 0.993 31 T CA -0.683 61.425 62.100 0.013 0.000 0.970 31 T CB 1.546 70.415 68.868 0.001 0.000 0.950 31 T HN 0.223 8.492 8.240 0.048 0.000 0.441 32 S N 5.965 121.664 115.700 -0.002 0.000 2.625 32 S HA 0.369 4.839 4.470 0.000 0.000 0.271 32 S C -2.633 171.959 174.600 -0.014 0.000 1.161 32 S CA -0.780 57.418 58.200 -0.003 0.000 0.820 32 S CB 2.128 65.329 63.200 0.003 0.000 1.137 32 S HN 0.331 8.635 8.310 -0.009 0.000 0.470 33 S N 0.613 116.306 115.700 -0.011 0.000 2.549 33 S HA 1.035 5.691 4.470 -0.024 -0.201 0.280 33 S C -1.371 173.225 174.600 -0.007 0.000 1.109 33 S CA -0.616 57.576 58.200 -0.013 0.000 0.905 33 S CB 3.057 66.254 63.200 -0.006 0.000 1.081 33 S HN 0.114 8.421 8.310 -0.005 0.000 0.477 34 I N 3.358 123.924 120.570 -0.005 0.000 2.722 34 I HA 0.229 4.408 4.170 0.014 0.000 0.295 34 I C -2.568 173.567 176.117 0.029 0.000 1.161 34 I CA -0.740 60.567 61.300 0.012 0.000 1.032 34 I CB 3.940 41.947 38.000 0.012 0.000 1.244 34 I HN 0.036 8.238 8.210 -0.012 0.000 0.421 35 D N 7.582 128.005 120.400 0.037 0.000 2.325 35 D HA 0.090 4.765 4.640 0.059 0.000 0.251 35 D C 0.738 177.091 176.300 0.088 0.000 1.196 35 D CA -0.282 53.751 54.000 0.056 0.000 0.866 35 D CB -0.000 40.823 40.800 0.038 0.000 1.101 35 D HN 0.338 8.726 8.370 0.030 0.000 0.476 36 L N 5.796 127.097 121.223 0.130 0.000 2.610 36 L HA -0.135 4.296 4.340 0.151 0.000 0.232 36 L C 1.351 178.350 176.870 0.216 0.000 1.149 36 L CA 0.685 55.621 54.840 0.160 0.000 0.872 36 L CB -0.864 41.275 42.059 0.134 0.000 0.992 36 L HN -0.076 8.234 8.230 0.132 0.000 0.447 37 N N 1.571 120.414 118.700 0.238 0.000 2.149 37 N HA -0.306 4.747 4.740 0.521 0.000 0.188 37 N C 0.958 176.558 175.510 0.151 0.000 1.019 37 N CA 3.310 56.513 53.050 0.255 0.000 0.857 37 N CB 0.214 38.746 38.487 0.075 0.000 0.997 37 N HN 0.348 9.150 8.380 0.178 -0.315 0.426 38 S N -2.448 113.297 115.700 0.075 0.000 2.603 38 S HA -0.163 4.317 4.470 0.018 0.000 0.229 38 S C 0.838 175.423 174.600 -0.025 0.000 0.972 38 S CA 1.555 59.764 58.200 0.016 0.000 0.935 38 S CB -0.400 62.792 63.200 -0.012 0.000 0.769 38 S HN -0.490 7.855 8.310 0.071 0.008 0.536 39 V N -7.750 112.171 119.914 0.011 0.000 3.392 39 V HA 0.214 4.272 4.120 -0.103 0.000 0.285 39 V C -1.105 175.021 176.094 0.054 0.000 1.582 39 V CA -0.731 61.555 62.300 -0.024 0.000 1.034 39 V CB 1.679 33.448 31.823 -0.091 0.000 0.846 39 V HN -0.411 7.624 8.190 0.075 0.200 0.431 40 I N 0.808 121.372 120.570 -0.009 0.000 2.404 40 I HA 0.554 4.782 4.170 -0.280 -0.225 0.293 40 I C -2.223 173.875 176.117 -0.033 0.000 0.992 40 I CA -1.064 60.107 61.300 -0.215 0.000 1.149 40 I CB 2.721 40.314 38.000 -0.679 0.000 1.315 40 I HN -0.704 7.551 8.210 0.076 0.000 0.446 41 E N 5.103 125.261 120.200 -0.071 0.000 2.299 41 E HA 0.341 4.752 4.350 0.103 0.000 0.265 41 E C -2.408 174.193 176.600 0.002 0.000 0.911 41 E CA -2.589 53.825 56.400 0.025 0.000 0.789 41 E CB 4.534 34.243 29.700 0.015 0.000 1.246 41 E HN 0.752 8.905 8.360 -0.153 0.115 0.427 42 N N 3.745 122.477 118.700 0.054 0.000 2.437 42 N HA 0.193 5.090 4.740 0.006 -0.153 0.259 42 N C -0.893 174.624 175.510 0.011 0.000 0.983 42 N CA -0.191 52.880 53.050 0.036 0.000 0.937 42 N CB 1.322 39.855 38.487 0.077 0.000 1.122 42 N HN 0.479 8.905 8.380 0.076 0.000 0.499 43 V N 8.484 128.395 119.914 -0.005 0.000 2.275 43 V HA 0.154 4.274 4.120 -0.000 0.000 0.272 43 V C -0.389 175.701 176.094 -0.006 0.000 1.028 43 V CA -1.451 60.846 62.300 -0.004 0.000 0.810 43 V CB 0.213 32.034 31.823 -0.004 0.000 1.043 43 V HN 1.169 9.229 8.190 -0.017 0.120 0.453 44 D N 7.101 127.495 120.400 -0.008 0.000 2.737 44 D HA -0.291 4.337 4.640 -0.020 0.000 0.233 44 D C 0.023 176.315 176.300 -0.014 0.000 1.155 44 D CA 1.470 55.462 54.000 -0.014 0.000 0.667 44 D CB -1.765 39.029 40.800 -0.010 0.000 1.060 44 D HN 0.891 9.257 8.370 -0.008 0.000 0.427 45 G N -5.749 103.044 108.800 -0.011 0.000 2.284 45 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.201 45 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.201 45 G C -1.137 173.764 174.900 0.002 0.000 0.998 45 G CA -0.329 44.769 45.100 -0.004 0.000 0.651 45 G HN -0.263 8.155 8.290 -0.009 -0.134 0.489 46 S N 1.078 116.773 115.700 -0.009 0.000 2.513 46 S HA 0.345 4.800 4.470 -0.025 0.000 0.299 46 S C -0.872 173.693 174.600 -0.058 0.000 1.087 46 S CA -1.626 56.557 58.200 -0.028 0.000 1.012 46 S CB 1.817 65.002 63.200 -0.026 0.000 1.044 46 S HN -0.504 7.683 8.310 -0.010 0.118 0.485 47 L N 7.058 128.215 121.223 -0.111 0.000 2.360 47 L HA 0.477 4.920 4.340 -0.176 -0.208 0.276 47 L C -0.594 176.123 176.870 -0.256 0.000 1.121 47 L CA 0.183 54.894 54.840 -0.215 0.000 0.845 47 L CB 0.040 41.893 42.059 -0.344 0.000 1.143 47 L HN -0.126 8.042 8.230 -0.103 0.000 0.452 48 K N 1.065 121.320 120.400 -0.242 0.000 2.400 48 K HA 0.294 4.484 4.320 -0.216 0.000 0.246 48 K C -1.347 175.110 176.600 -0.238 0.000 0.995 48 K CA -2.225 53.945 56.287 -0.195 0.000 0.840 48 K CB 4.056 36.529 32.500 -0.044 0.000 1.293 48 K HN 0.840 8.847 8.250 -0.204 0.121 0.445 49 W N 1.846 123.153 121.300 0.012 0.000 2.110 49 W HA 0.120 4.894 4.660 0.003 -0.113 0.450 49 W C -0.338 176.155 176.519 -0.043 0.000 0.893 49 W CA 0.325 57.676 57.345 0.009 0.000 1.688 49 W CB -0.816 28.683 29.460 0.066 0.000 1.779 49 W HN 0.419 8.679 8.180 0.133 0.000 0.300 50 Q N 2.020 121.885 119.800 0.108 0.000 2.468 50 Q HA 0.271 4.633 4.340 0.036 0.000 0.263 50 Q C -2.722 173.290 176.000 0.021 0.000 0.979 50 Q CA -3.737 52.096 55.803 0.049 0.000 0.932 50 Q CB 3.135 31.899 28.738 0.044 0.000 1.462 50 Q HN -0.339 7.950 8.270 0.026 -0.004 0.403 51 P HA 0.068 4.511 4.420 0.038 0.000 0.268 51 P C -0.943 176.376 177.300 0.033 0.000 1.205 51 P CA 0.040 63.151 63.100 0.018 0.000 0.771 51 P CB 0.684 32.379 31.700 -0.009 0.000 0.858 52 S N 2.293 118.025 115.700 0.055 0.000 4.028 52 S HA -0.092 4.393 4.470 0.025 0.000 0.098 52 S C -1.238 173.391 174.600 0.049 0.000 0.840 52 S CA 0.782 59.008 58.200 0.045 0.000 1.167 52 S CB 0.817 64.045 63.200 0.047 0.000 0.849 52 S HN -0.012 8.344 8.310 0.075 0.000 0.732 53 N N -0.005 118.728 118.700 0.056 0.000 2.708 53 N HA -0.340 4.569 4.740 -0.049 -0.199 0.255 53 N C 0.979 176.461 175.510 -0.048 0.000 1.046 53 N CA 1.365 54.402 53.050 -0.022 0.000 0.715 53 N CB -2.083 36.375 38.487 -0.047 0.000 0.895 53 N HN -0.164 8.323 8.380 0.077 -0.061 0.545 54 F N -1.659 118.276 119.950 -0.025 0.000 2.171 54 F HA -0.244 4.270 4.527 -0.021 0.000 0.300 54 F C 1.352 177.148 175.800 -0.006 0.000 1.090 54 F CA 3.015 61.001 58.000 -0.023 0.000 1.293 54 F CB -0.414 38.559 39.000 -0.045 0.000 1.013 54 F HN -0.831 7.694 8.300 0.375 0.000 0.486 55 I N -0.391 119.273 120.570 -1.510 0.000 2.530 55 I HA -0.406 3.285 4.170 -0.799 0.000 0.257 55 I C 1.310 177.213 176.117 -0.356 0.000 1.179 55 I CA 0.931 61.645 61.300 -0.977 0.000 1.440 55 I CB -0.556 36.860 38.000 -0.974 0.000 1.087 55 I HN -0.031 6.898 8.210 -2.135 0.000 0.440 56 E N -0.721 119.323 120.200 -0.259 0.000 2.153 56 E HA -0.218 4.068 4.350 -0.107 0.000 0.194 56 E C 0.540 177.116 176.600 -0.041 0.000 0.988 56 E CA 2.463 58.795 56.400 -0.114 0.000 0.811 56 E CB 0.258 29.909 29.700 -0.082 0.000 0.746 56 E HN -0.353 7.660 8.360 -0.306 0.163 0.466 57 T N -6.452 108.094 114.554 -0.014 0.000 3.182 57 T HA 0.268 4.651 4.350 0.054 0.000 0.277 57 T C -1.428 173.364 174.700 0.153 0.000 1.013 57 T CA -1.443 60.687 62.100 0.050 0.000 0.900 57 T CB 0.335 69.213 68.868 0.016 0.000 1.098 57 T HN -0.313 7.770 8.240 -0.040 0.133 0.543 58 c N -0.356 118.332 118.600 0.146 0.000 2.889 58 c HA 0.833 5.750 4.570 0.376 -0.121 0.307 58 c C -0.855 173.312 174.090 0.128 0.000 1.251 58 c CA -1.069 55.402 56.329 0.236 0.000 1.593 58 c CB 4.311 46.997 42.510 0.294 0.000 2.104 58 c HN -0.719 7.343 8.230 0.032 0.187 0.476 59 R N -0.743 119.804 120.500 0.080 0.000 2.846 59 R HA 0.265 4.585 4.340 -0.034 0.000 0.263 59 R C -1.362 174.908 176.300 -0.050 0.000 1.080 59 R CA -1.457 54.612 56.100 -0.051 0.000 0.961 59 R CB 2.023 32.196 30.300 -0.212 0.000 1.231 59 R HN 0.564 8.907 8.270 0.121 0.000 0.465 60 N N -0.704 117.955 118.700 -0.068 0.000 2.714 60 N HA -0.368 4.347 4.740 -0.042 0.000 0.252 60 N C -1.276 174.236 175.510 0.003 0.000 1.014 60 N CA 0.508 53.531 53.050 -0.046 0.000 0.735 60 N CB -0.908 37.532 38.487 -0.077 0.000 0.924 60 N HN 0.495 8.825 8.380 -0.083 0.000 0.540 61 T N -4.881 109.694 114.554 0.034 0.000 2.851 61 T HA 0.021 4.549 4.350 0.080 -0.130 0.298 61 T C -0.812 173.915 174.700 0.046 0.000 0.977 61 T CA -0.396 61.748 62.100 0.073 0.000 1.126 61 T CB 0.924 69.872 68.868 0.134 0.000 0.916 61 T HN -0.321 7.933 8.240 0.024 0.000 0.529 62 Q N 4.402 124.227 119.800 0.041 0.000 2.511 62 Q HA 0.381 4.741 4.340 0.033 0.000 0.289 62 Q C -2.427 173.595 176.000 0.036 0.000 1.021 62 Q CA -1.040 54.782 55.803 0.032 0.000 0.785 62 Q CB 4.802 33.552 28.738 0.019 0.000 1.472 62 Q HN 0.106 8.401 8.270 0.042 0.000 0.411 63 L N 2.210 123.456 121.223 0.039 0.000 2.290 63 L HA 0.164 4.538 4.340 0.057 0.000 0.284 63 L C -1.430 175.464 176.870 0.040 0.000 1.078 63 L CA 0.005 54.875 54.840 0.049 0.000 0.815 63 L CB 1.161 43.255 42.059 0.058 0.000 1.162 63 L HN 0.380 8.631 8.230 0.035 0.000 0.435 64 A N 6.783 129.627 122.820 0.041 0.000 2.318 64 A HA 0.461 4.797 4.320 0.026 0.000 0.317 64 A C -1.258 176.346 177.584 0.033 0.000 1.159 64 A CA -1.334 50.721 52.037 0.030 0.000 0.799 64 A CB 2.372 21.386 19.000 0.024 0.000 1.194 64 A HN 0.823 9.002 8.150 0.048 0.000 0.479 65 G N 0.635 109.450 108.800 0.025 0.000 2.569 65 G HA2 -0.366 3.603 3.960 0.015 0.000 0.259 65 G HA3 -0.366 3.605 3.960 0.018 0.000 0.259 65 G C -0.428 174.486 174.900 0.022 0.000 1.263 65 G CA 0.596 45.708 45.100 0.020 0.000 0.928 65 G HN 0.035 8.338 8.290 0.022 0.000 0.572 66 S N 0.832 116.538 115.700 0.009 0.000 2.421 66 S HA -0.010 4.462 4.470 0.004 0.000 0.224 66 S C 0.490 175.085 174.600 -0.008 0.000 1.035 66 S CA 2.332 60.527 58.200 -0.009 0.000 0.953 66 S CB 0.828 64.004 63.200 -0.041 0.000 0.810 66 S HN 0.325 8.637 8.310 0.003 0.000 0.497 67 S N -1.486 114.219 115.700 0.009 0.000 2.847 67 S HA 0.040 4.589 4.470 0.132 0.000 0.254 67 S C -1.440 173.233 174.600 0.123 0.000 1.039 67 S CA -0.501 57.740 58.200 0.068 0.000 1.113 67 S CB 0.699 63.892 63.200 -0.011 0.000 1.092 67 S HN -0.186 8.129 8.310 0.007 0.000 0.620 68 E N 1.934 122.182 120.200 0.081 0.000 2.231 68 E HA 0.455 4.985 4.350 0.079 -0.132 0.277 68 E C -2.326 174.308 176.600 0.057 0.000 0.999 68 E CA -1.011 55.429 56.400 0.067 0.000 0.827 68 E CB 2.958 32.682 29.700 0.040 0.000 1.101 68 E HN -0.597 7.798 8.360 0.059 0.000 0.393 69 L N 4.501 125.744 121.223 0.032 0.000 2.287 69 L HA 0.582 5.063 4.340 0.031 -0.122 0.287 69 L C -2.551 174.311 176.870 -0.013 0.000 1.022 69 L CA -1.641 53.204 54.840 0.009 0.000 0.814 69 L CB 2.420 44.464 42.059 -0.025 0.000 1.217 69 L HN -0.066 8.178 8.230 0.022 0.000 0.420 70 A N 6.069 128.892 122.820 0.005 0.000 2.324 70 A HA 0.839 5.290 4.320 -0.007 -0.135 0.330 70 A C -2.229 175.364 177.584 0.015 0.000 1.165 70 A CA -1.960 50.079 52.037 0.004 0.000 0.813 70 A CB 2.896 21.902 19.000 0.011 0.000 1.197 70 A HN 0.029 8.189 8.150 0.017 0.000 0.484 71 A N 1.298 124.130 122.820 0.020 0.000 2.581 71 A HA 0.780 5.306 4.320 0.042 -0.181 0.290 71 A C -2.376 175.244 177.584 0.060 0.000 1.119 71 A CA -0.756 51.310 52.037 0.049 0.000 0.670 71 A CB 3.799 22.854 19.000 0.092 0.000 1.280 71 A HN 0.663 8.820 8.150 0.012 0.000 0.425 72 E N -1.745 118.505 120.200 0.084 0.000 2.187 72 E HA 0.922 5.544 4.350 0.131 -0.193 0.268 72 E C -1.231 175.544 176.600 0.290 0.000 0.896 72 E CA -1.967 54.519 56.400 0.144 0.000 0.766 72 E CB 3.217 32.951 29.700 0.056 0.000 1.142 72 E HN -0.354 8.051 8.360 0.075 0.000 0.408 73 c N 2.734 121.512 118.600 0.296 0.000 2.712 73 c HA 0.583 5.492 4.570 0.342 -0.133 0.308 73 c C -0.803 173.337 174.090 0.082 0.000 1.201 73 c CA -1.363 55.115 56.329 0.249 0.000 1.554 73 c CB 3.873 46.466 42.510 0.138 0.000 2.117 73 c HN 0.278 8.640 8.230 0.221 0.000 0.480 74 K N 3.194 123.518 120.400 -0.126 0.000 2.368 74 K HA 0.257 4.462 4.320 -0.541 -0.209 0.282 74 K C 0.385 176.887 176.600 -0.165 0.000 1.035 74 K CA 0.380 56.447 56.287 -0.367 0.000 0.973 74 K CB 0.573 32.795 32.500 -0.465 0.000 0.957 74 K HN 0.043 8.272 8.250 -0.035 0.000 0.474 75 T N 0.215 114.680 114.554 -0.150 0.000 2.862 75 T HA 0.239 4.555 4.350 -0.057 0.000 0.276 75 T C 1.545 176.193 174.700 -0.086 0.000 0.974 75 T CA -2.281 59.769 62.100 -0.082 0.000 0.966 75 T CB 2.602 71.436 68.868 -0.056 0.000 1.072 75 T HN 0.059 8.182 8.240 -0.195 0.000 0.538 76 R N 0.728 121.194 120.500 -0.057 0.000 2.200 76 R HA -0.223 4.084 4.340 -0.056 0.000 0.234 76 R C 0.936 177.201 176.300 -0.057 0.000 1.127 76 R CA 2.641 58.710 56.100 -0.052 0.000 0.989 76 R CB -0.546 29.734 30.300 -0.034 0.000 0.869 76 R HN 0.561 8.805 8.270 -0.043 0.000 0.459 77 A N -1.986 120.799 122.820 -0.059 0.000 2.276 77 A HA -0.006 4.287 4.320 -0.045 0.000 0.212 77 A C -0.746 176.792 177.584 -0.078 0.000 1.230 77 A CA 0.024 52.028 52.037 -0.055 0.000 0.844 77 A CB 0.015 18.991 19.000 -0.040 0.000 0.860 77 A HN -0.572 7.510 8.150 -0.057 0.034 0.486 78 Q N -6.172 113.558 119.800 -0.117 0.000 2.493 78 Q HA -0.505 3.699 4.340 -0.226 0.000 0.278 78 Q C -1.583 174.291 176.000 -0.210 0.000 1.216 78 Q CA 1.122 56.821 55.803 -0.172 0.000 0.875 78 Q CB -3.461 25.209 28.738 -0.114 0.000 1.262 78 Q HN 0.073 8.080 8.270 -0.118 0.192 0.468 79 Q N -1.880 117.798 119.800 -0.203 0.000 2.365 79 Q HA 0.238 4.511 4.340 -0.112 0.000 0.269 79 Q C -1.644 174.243 176.000 -0.188 0.000 1.061 79 Q CA -1.532 54.186 55.803 -0.143 0.000 0.816 79 Q CB 3.244 31.955 28.738 -0.045 0.000 1.325 79 Q HN -0.848 7.300 8.270 -0.178 0.016 0.446 80 F N 2.815 122.768 119.950 0.004 0.000 2.424 80 F HA 0.163 4.871 4.527 0.008 -0.177 0.356 80 F C 0.472 176.275 175.800 0.006 0.000 1.110 80 F CA 0.001 58.005 58.000 0.006 0.000 1.161 80 F CB 0.569 39.573 39.000 0.006 0.000 1.115 80 F HN 0.241 8.641 8.300 0.167 0.000 0.507 81 V N 0.034 120.058 119.914 0.183 0.000 3.074 81 V HA 0.537 4.719 4.120 0.102 0.000 0.314 81 V C -1.411 174.742 176.094 0.097 0.000 1.117 81 V CA -2.747 59.617 62.300 0.107 0.000 1.014 81 V CB 3.787 35.644 31.823 0.056 0.000 1.057 81 V HN 0.376 8.671 8.190 0.175 0.000 0.438 82 S N 2.536 118.274 115.700 0.063 0.000 2.531 82 S HA 0.067 4.569 4.470 0.053 0.000 0.279 82 S C -0.336 174.285 174.600 0.035 0.000 1.305 82 S CA 1.062 59.290 58.200 0.047 0.000 1.058 82 S CB 0.191 63.409 63.200 0.030 0.000 0.899 82 S HN 0.218 8.560 8.310 0.054 0.000 0.493 83 T N 7.649 122.221 114.554 0.030 0.000 2.896 83 T HA 0.348 4.700 4.350 0.003 0.000 0.297 83 T C -2.558 172.134 174.700 -0.013 0.000 1.108 83 T CA -1.253 60.851 62.100 0.006 0.000 1.004 83 T CB 1.625 70.497 68.868 0.008 0.000 1.159 83 T HN 0.715 8.977 8.240 0.037 0.000 0.499 84 K N 2.865 123.244 120.400 -0.035 0.000 2.579 84 K HA 0.911 5.379 4.320 -0.057 -0.182 0.284 84 K C -2.378 174.175 176.600 -0.079 0.000 0.990 84 K CA -1.511 54.747 56.287 -0.048 0.000 0.880 84 K CB 3.703 36.192 32.500 -0.017 0.000 1.488 84 K HN 0.192 8.420 8.250 -0.037 0.000 0.425 85 I N -0.603 119.910 120.570 -0.094 0.000 2.827 85 I HA 0.230 4.354 4.170 -0.076 0.000 0.298 85 I C -3.026 173.086 176.117 -0.009 0.000 1.235 85 I CA -0.783 60.447 61.300 -0.117 0.000 1.021 85 I CB 4.527 42.326 38.000 -0.336 0.000 1.259 85 I HN -0.035 8.129 8.210 -0.077 0.000 0.427 86 N N 5.809 124.568 118.700 0.100 0.000 2.406 86 N HA 0.147 4.965 4.740 0.131 0.000 0.251 86 N C 1.239 176.966 175.510 0.362 0.000 1.069 86 N CA -0.497 52.663 53.050 0.184 0.000 0.947 86 N CB -0.098 38.489 38.487 0.167 0.000 1.111 86 N HN 0.570 9.020 8.380 0.116 0.000 0.497 87 L N 5.371 126.797 121.223 0.338 0.000 2.275 87 L HA -0.309 4.474 4.340 0.740 0.000 0.215 87 L C 0.914 178.053 176.870 0.448 0.000 1.119 87 L CA 2.493 57.637 54.840 0.507 0.000 0.790 87 L CB -0.366 41.964 42.059 0.452 0.000 0.919 87 L HN 0.247 8.622 8.230 0.242 0.000 0.443 88 D N -1.140 119.436 120.400 0.294 0.000 2.350 88 D HA -0.127 4.655 4.640 0.236 0.000 0.216 88 D C 2.021 178.308 176.300 -0.021 0.000 0.968 88 D CA 2.431 56.520 54.000 0.148 0.000 0.894 88 D CB -0.902 39.923 40.800 0.041 0.000 0.909 88 D HN -0.090 8.688 8.370 0.249 -0.258 0.520 89 D N -1.306 119.063 120.400 -0.052 0.000 2.144 89 D HA -0.155 4.233 4.640 -0.419 0.000 0.199 89 D C 0.792 176.406 176.300 -1.144 0.000 0.984 89 D CA 3.040 56.740 54.000 -0.500 0.000 0.834 89 D CB 0.257 40.855 40.800 -0.337 0.000 0.955 89 D HN -0.513 7.918 8.370 0.180 0.047 0.465 90 H N -7.298 111.408 119.070 -0.606 0.000 3.680 90 H HA 0.195 4.330 4.556 -0.702 0.000 0.260 90 H C -1.232 173.753 175.328 -0.572 0.000 1.183 90 H CA -0.137 55.395 56.048 -0.860 0.000 1.159 90 H CB 3.345 32.145 29.762 -1.603 0.000 1.567 90 H HN -0.746 7.223 8.280 -0.518 0.000 0.648 91 I N 1.765 122.238 120.570 -0.160 0.000 2.363 91 I HA -0.078 4.049 4.170 -0.072 0.000 0.292 91 I C -2.144 174.008 176.117 0.059 0.000 1.075 91 I CA -1.433 59.844 61.300 -0.038 0.000 1.333 91 I CB -2.220 35.760 38.000 -0.033 0.000 1.415 91 I HN -0.604 7.550 8.210 -0.094 0.000 0.502 92 A N 8.125 130.945 122.820 0.001 0.000 2.346 92 A HA 0.375 4.804 4.320 0.181 0.000 0.313 92 A C -2.748 174.889 177.584 0.088 0.000 1.140 92 A CA -2.119 49.965 52.037 0.078 0.000 0.826 92 A CB 3.057 22.056 19.000 -0.002 0.000 1.332 92 A HN -0.371 7.745 8.150 -0.056 0.000 0.457 93 N N -0.265 118.509 118.700 0.124 0.000 2.476 93 N HA 0.243 5.160 4.740 0.081 -0.128 0.257 93 N C -0.857 174.688 175.510 0.058 0.000 0.970 93 N CA -0.376 52.736 53.050 0.104 0.000 0.938 93 N CB 1.050 39.632 38.487 0.158 0.000 1.144 93 N HN 0.289 8.744 8.380 0.125 0.000 0.500 94 I N 7.623 128.215 120.570 0.037 0.000 2.359 94 I HA 0.219 4.401 4.170 0.020 0.000 0.284 94 I C -0.262 175.868 176.117 0.021 0.000 1.018 94 I CA -2.705 58.608 61.300 0.022 0.000 1.173 94 I CB -1.163 36.845 38.000 0.013 0.000 1.326 94 I HN 0.746 8.976 8.210 0.034 0.000 0.462 95 D N 7.304 127.715 120.400 0.018 0.000 2.907 95 D HA -0.358 4.286 4.640 0.006 0.000 0.226 95 D C -0.101 176.211 176.300 0.020 0.000 1.141 95 D CA 1.028 55.035 54.000 0.013 0.000 0.779 95 D CB -0.529 40.276 40.800 0.009 0.000 1.095 95 D HN 1.012 9.393 8.370 0.018 0.000 0.430 96 G N -6.053 102.768 108.800 0.035 0.000 2.179 96 G HA2 -0.450 3.683 3.960 0.074 0.000 0.260 96 G HA3 -0.450 3.535 3.960 0.042 0.000 0.260 96 G C -1.111 173.818 174.900 0.048 0.000 0.977 96 G CA 0.185 45.316 45.100 0.051 0.000 0.641 96 G HN 0.237 8.535 8.290 0.041 0.016 0.533 97 T N 2.595 117.171 114.554 0.036 0.000 2.829 97 T HA 0.313 4.676 4.350 0.023 0.000 0.280 97 T C -1.358 173.353 174.700 0.019 0.000 0.999 97 T CA 0.210 62.324 62.100 0.025 0.000 0.983 97 T CB 2.183 71.063 68.868 0.019 0.000 0.968 97 T HN -0.693 7.379 8.240 0.033 0.188 0.446 98 L N 5.408 126.631 121.223 -0.001 0.000 2.349 98 L HA 0.511 5.049 4.340 -0.018 -0.209 0.275 98 L C 0.033 176.901 176.870 -0.004 0.000 1.115 98 L CA -0.285 54.539 54.840 -0.027 0.000 0.820 98 L CB 0.528 42.531 42.059 -0.094 0.000 1.135 98 L HN -0.091 8.136 8.230 -0.004 0.000 0.445 99 K N 1.761 122.163 120.400 0.004 0.000 2.535 99 K HA 0.281 4.635 4.320 0.057 0.000 0.251 99 K C -1.662 174.969 176.600 0.052 0.000 0.942 99 K CA -1.197 55.114 56.287 0.038 0.000 0.798 99 K CB 3.876 36.393 32.500 0.029 0.000 1.267 99 K HN -0.195 8.049 8.250 -0.010 0.000 0.434 100 Y N 6.631 126.917 120.300 -0.023 0.000 2.425 100 Y HA 0.012 4.698 4.550 -0.048 -0.165 0.331 100 Y C -0.253 175.621 175.900 -0.042 0.000 1.157 100 Y CA 0.842 58.920 58.100 -0.037 0.000 1.372 100 Y CB 0.688 39.133 38.460 -0.025 0.000 1.253 100 Y HN 0.306 8.718 8.280 0.220 0.000 0.536 101 E N 0.000 119.759 120.200 -0.734 0.000 2.725 101 E HA 0.000 4.266 4.350 -0.139 0.000 0.291 101 E CA 0.000 56.165 56.400 -0.391 0.000 0.976 101 E CB 0.000 29.585 29.700 -0.191 0.000 0.812 101 E HN 0.000 7.677 8.360 -1.138 0.000 0.440